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{
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"results": [
{
"id": "mp-679669",
"created_at": "2022-09-04T14:40:09.661375Z",
"structure_string": "Na4 Zr8 S4 N8 Cl4\n1.0\n7.365226 0.000000 0.000000\n0.000000 6.405680 0.000000\n0.000000 2.088665 10.017997\nNa Zr S N Cl\n4 8 4 8 4\ndirect\n0.374956 0.240791 0.005136 Na\n0.125044 0.740791 0.005136 Na\n0.874956 0.259209 0.994864 Na\n0.625044 0.759209 0.994864 Na\n0.133396 0.972581 0.368361 Zr\n0.380976 0.054169 0.626056 Zr\n0.880976 0.445831 0.373944 Zr\n0.119024 0.554169 0.626056 Zr\n0.619024 0.945831 0.373944 Zr\n0.866604 0.027419 0.631639 Zr\n0.366604 0.472581 0.368361 Zr\n0.633396 0.527419 0.631639 Zr\n0.377281 0.853005 0.191463 S\n0.122719 0.353005 0.191463 S\n0.877281 0.646995 0.808537 S\n0.622719 0.146995 0.808537 S\n0.366678 0.401964 0.588017 N\n0.133322 0.901964 0.588017 N\n0.885133 0.373567 0.586973 N\n0.614867 0.873567 0.586973 N\n0.114867 0.626433 0.413027 N\n0.866678 0.098036 0.411983 N\n0.633322 0.598036 0.411983 N\n0.385133 0.126433 0.413027 N\n0.371687 0.639798 0.827303 Cl\n0.128313 0.139798 0.827303 Cl\n0.871687 0.860202 0.172697 Cl\n0.628313 0.360202 0.172697 Cl\n",
"nsites": 28,
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],
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"density_atomic": 0.05924146871960817,
"volume": 472.64189435486355,
"volume_molar": 10.165414345992993,
"formula_full": "Na4 Zr8 S4 N8 Cl4",
"formula_reduced": "NaZr2SN2Cl",
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"energy": -216.8255518,
"energy_per_atom": -7.7437697071428575,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.287000Z",
"spacegroup": 14
},
{
"id": "mp-690687",
"created_at": "2022-09-04T14:40:10.244619Z",
"structure_string": "Ag4 H4 I2 O2 F2\n1.0\n7.907066 0.000000 0.000000\n0.000000 4.860775 0.000000\n0.000000 0.135142 6.503654\nAg H I O F\n4 4 2 2 2\ndirect\n0.495646 0.022475 0.705859 Ag\n0.995646 0.977525 0.294141 Ag\n0.957487 0.001729 0.722061 Ag\n0.457487 0.998271 0.277939 Ag\n0.262198 0.707768 0.988420 H\n0.762198 0.292232 0.011580 H\n0.449838 0.557041 0.991095 H\n0.949838 0.442959 0.008905 H\n0.221258 0.317269 0.504545 I\n0.721258 0.682731 0.495455 I\n0.387944 0.739521 0.989342 O\n0.887944 0.260479 0.010658 O\n0.062928 0.709415 0.002517 F\n0.562928 0.290585 0.997483 F\n",
"nsites": 14,
"nelements": 5,
"elements": [
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"H",
"I",
"O",
"F"
],
"chemical_system": "Ag-F-H-I-O",
"density": 5.04416628656165,
"density_atomic": 0.05600795619145704,
"volume": 249.96448633373691,
"volume_molar": 10.752295155020427,
"formula_full": "Ag4 H4 I2 O2 F2",
"formula_reduced": "Ag2H2IOF",
"formula_anonymous": "ABCD2E2",
"energy": -56.37681547,
"energy_per_atom": -4.026915390714286,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:51.090000Z",
"spacegroup": 4
},
{
"id": "mp-1104285",
"created_at": "2022-09-04T14:41:45.415386Z",
"structure_string": "Rb2 Ni2 C4 N4 Cl2\n1.0\n-3.538588 3.538588 5.762975\n3.538588 -3.538588 5.762975\n3.538588 3.538588 -5.762975\nRb Ni C N Cl\n2 2 4 4 2\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.183046 0.183046 0.366091 C\n0.816954 0.816954 0.633909 C\n0.183046 0.816954 0.000000 C\n0.816954 0.183046 0.000000 C\n0.699767 0.699767 0.399534 N\n0.300233 0.300233 0.600466 N\n0.699767 0.300233 0.000000 N\n0.300233 0.699767 0.000000 N\n0.719502 0.719502 0.000000 Cl\n0.280498 0.280498 0.000000 Cl\n",
"nsites": 14,
"nelements": 5,
"elements": [
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"Ni",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Ni-Rb",
"density": 2.6652797222075155,
"density_atomic": 0.048502185462565746,
"volume": 288.6467870773633,
"volume_molar": 12.416225583583076,
"formula_full": "Rb2 Ni2 C4 N4 Cl2",
"formula_reduced": "RbNiC2N2Cl",
"formula_anonymous": "ABCD2E2",
"energy": -94.29506724,
"energy_per_atom": -6.735361945714286,
"energy_above_hull": null,
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"energy_uncorrected": -91.62306724,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.969000Z",
"spacegroup": 139
},
{
"id": "mp-1226317",
"created_at": "2022-09-04T14:44:54.002002Z",
"structure_string": "Cr2 Ag2 Sn2 Se4 S4\n1.0\n-3.800529 3.889300 5.415622\n3.800529 -3.889300 5.415622\n3.800529 3.889300 -5.415622\nCr Ag Sn Se S\n2 2 2 4 4\ndirect\n0.370488 0.629711 0.259223 Cr\n0.370488 0.111266 0.740777 Cr\n0.758239 0.258239 0.500000 Ag\n0.993866 0.993866 0.000000 Ag\n0.887136 0.629763 0.257373 Sn\n0.372390 0.629763 0.742627 Sn\n0.605429 0.363157 0.757728 Se\n0.605429 0.847701 0.242272 Se\n0.163364 0.378141 0.785224 Se\n0.592917 0.378141 0.214776 Se\n0.145621 0.883503 0.737881 S\n0.145621 0.407740 0.262119 S\n0.581033 0.869505 0.711527 S\n0.157978 0.869505 0.288473 S\n",
"nsites": 14,
"nelements": 5,
"elements": [
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"Ag",
"Sn",
"Se",
"S"
],
"chemical_system": "Ag-Cr-S-Se-Sn",
"density": 5.19238862424471,
"density_atomic": 0.043722421445865245,
"volume": 320.201844660732,
"volume_molar": 13.773575572561304,
"formula_full": "Cr2 Ag2 Sn2 Se4 S4",
"formula_reduced": "CrAgSn(SeS)2",
"formula_anonymous": "ABCD2E2",
"energy": -73.31692495,
"energy_per_atom": -5.236923210714286,
"energy_above_hull": null,
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"energy_uncorrected": -69.41692495,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.9998662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.450000Z",
"spacegroup": 44
},
{
"id": "mp-1235297",
"created_at": "2022-09-04T14:46:07.236844Z",
"structure_string": "Sr2 Li1 Cu1 Br1 O2\n1.0\n4.061746 0.045704 9.429700\n1.981358 3.545996 9.429700\n0.076899 0.045704 10.266992\nSr Li Cu Br O\n2 1 1 1 2\ndirect\n0.246948 0.246948 0.246948 Sr\n0.735755 0.735755 0.735755 Sr\n0.136057 0.136057 0.136057 Li\n0.500040 0.500040 0.500040 Cu\n0.997268 0.997268 0.997268 Br\n0.433632 0.433632 0.433632 O\n0.562800 0.562800 0.562800 O\n",
"nsites": 7,
"nelements": 5,
"elements": [
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"Li",
"Cu",
"Br",
"O"
],
"chemical_system": "Br-Cu-Li-O-Sr",
"density": 4.138087917570043,
"density_atomic": 0.04877698544089939,
"volume": 143.51030381903257,
"volume_molar": 12.34627500155114,
"formula_full": "Sr2 Li1 Cu1 Br1 O2",
"formula_reduced": "Sr2LiCuBrO2",
"formula_anonymous": "ABCD2E2",
"energy": -33.766496450000005,
"energy_per_atom": -4.8237852071428575,
"energy_above_hull": null,
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"energy_uncorrected": -32.39249645,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.346000Z",
"spacegroup": 160
},
{
"id": "mp-1213613",
"created_at": "2022-09-04T14:45:15.919806Z",
"structure_string": "Cu12 H24 C12 N24 Cl12\n1.0\n0.000000 -3.954417 0.000000\n-17.859052 0.000000 0.000000\n0.000000 0.000000 -16.065803\nCu H C N Cl\n12 24 12 24 12\ndirect\n0.646012 0.702249 0.819467 Cu\n0.353988 0.297751 0.319467 Cu\n0.853988 0.202249 0.819467 Cu\n0.146012 0.797751 0.319467 Cu\n0.820657 0.995680 0.313159 Cu\n0.179343 0.004320 0.813159 Cu\n0.679343 0.495680 0.313159 Cu\n0.320657 0.504320 0.813159 Cu\n0.583836 0.886640 0.118349 Cu\n0.416164 0.113360 0.618349 Cu\n0.916164 0.386640 0.118349 Cu\n0.083836 0.613360 0.618349 Cu\n0.403912 0.391408 0.729016 H\n0.596088 0.608592 0.229016 H\n0.096088 0.891408 0.729016 H\n0.903912 0.108592 0.229016 H\n0.967736 0.962596 0.461685 H\n0.032264 0.037404 0.961685 H\n0.532264 0.462596 0.461685 H\n0.467736 0.537404 0.961685 H\n0.349726 0.499151 0.555141 H\n0.650274 0.500849 0.055141 H\n0.150274 0.999151 0.555141 H\n0.849726 0.000849 0.055141 H\n0.935917 0.797647 0.729967 H\n0.064083 0.202353 0.229967 H\n0.564083 0.297647 0.729967 H\n0.435917 0.702353 0.229967 H\n0.946711 0.793333 0.466710 H\n0.053289 0.206667 0.966710 H\n0.553289 0.293333 0.466710 H\n0.446711 0.706667 0.966710 H\n0.926935 0.736004 0.558281 H\n0.073065 0.263996 0.058281 H\n0.573065 0.236004 0.558281 H\n0.426935 0.763996 0.058281 H\n0.654056 0.810041 0.957757 C\n0.345944 0.189959 0.457757 C\n0.845944 0.310041 0.957757 C\n0.154056 0.689959 0.457757 C\n0.891149 0.856613 0.837711 C\n0.108851 0.143387 0.337711 C\n0.608851 0.356613 0.837711 C\n0.391149 0.643387 0.337711 C\n0.858644 0.930632 0.955576 C\n0.141356 0.069368 0.455576 C\n0.641356 0.430632 0.955576 C\n0.358644 0.569368 0.455576 C\n0.740645 0.798178 0.877036 N\n0.259355 0.201822 0.377036 N\n0.759355 0.298178 0.877036 N\n0.240645 0.701822 0.377036 N\n0.985350 0.847535 0.758942 N\n0.014650 0.152465 0.258942 N\n0.514650 0.347535 0.758942 N\n0.485350 0.652465 0.258942 N\n0.707413 0.875036 0.999492 N\n0.292587 0.124964 0.499492 N\n0.792587 0.375036 0.999492 N\n0.207413 0.624964 0.499492 N\n0.508669 0.754085 0.998949 N\n0.491331 0.245915 0.498949 N\n0.991331 0.254085 0.998949 N\n0.008669 0.745915 0.498949 N\n0.954381 0.923955 0.874453 N\n0.045619 0.076045 0.374453 N\n0.545619 0.423955 0.874453 N\n0.454381 0.576045 0.374453 N\n0.918712 0.995234 0.994053 N\n0.081288 0.004766 0.494053 N\n0.581288 0.495234 0.994053 N\n0.418712 0.504766 0.494053 N\n0.645201 0.686526 0.677450 Cl\n0.354799 0.313474 0.177450 Cl\n0.854799 0.186526 0.677450 Cl\n0.145201 0.813474 0.177450 Cl\n0.440209 0.002891 0.689156 Cl\n0.559791 0.997109 0.189156 Cl\n0.059791 0.502891 0.689156 Cl\n0.940209 0.497109 0.189156 Cl\n0.715489 0.877111 0.368320 Cl\n0.284511 0.122889 0.868320 Cl\n0.784511 0.377111 0.368320 Cl\n0.215489 0.622889 0.868320 Cl\n",
"nsites": 84,
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"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N",
"density": 2.4770010938977447,
"density_atomic": 0.07403481277797669,
"volume": 1134.601369924551,
"volume_molar": 8.134201376398188,
"formula_full": "Cu12 H24 C12 N24 Cl12",
"formula_reduced": "CuH2CN2Cl",
"formula_anonymous": "ABCD2E2",
"energy": -503.07261572,
"energy_per_atom": -5.988959710952381,
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"updated_at": "2021-11-28T01:36:54.321000Z",
"spacegroup": 33
},
{
"id": "mp-1192660",
"created_at": "2022-09-04T14:46:54.665367Z",
"structure_string": "Ag4 H8 C4 S8 N4\n1.0\n-8.060139 0.000000 0.000000\n0.000000 8.060139 0.000000\n4.030069 -4.030069 -6.301489\nAg H C S N\n4 8 4 8 4\ndirect\n0.096012 0.596012 0.192025 Ag\n0.653988 0.653988 0.307975 Ag\n0.403988 0.903988 0.807975 Ag\n0.346012 0.346012 0.692025 Ag\n0.008173 0.574902 0.829468 H\n0.741827 0.995434 0.670532 H\n0.821295 0.254566 0.829468 H\n0.928705 0.675098 0.670532 H\n0.745434 0.991827 0.170532 H\n0.004566 0.071295 0.329468 H\n0.425098 0.178705 0.170532 H\n0.324902 0.258173 0.329468 H\n0.738415 0.625000 0.750000 C\n0.011585 0.125000 0.750000 C\n0.875000 0.261585 0.250000 C\n0.375000 0.988415 0.250000 C\n0.711795 0.552542 0.900429 S\n0.038205 0.902113 0.599571 S\n0.188633 0.347887 0.900429 S\n0.561367 0.697458 0.599571 S\n0.652113 0.288205 0.099571 S\n0.097887 0.438633 0.400429 S\n0.447458 0.811367 0.099571 S\n0.302542 0.961795 0.400429 S\n0.903330 0.625000 0.750000 N\n0.846670 0.125000 0.750000 N\n0.875000 0.096670 0.250000 N\n0.375000 0.153330 0.250000 N\n",
"nsites": 28,
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"elements": [
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"H",
"C",
"S",
"N"
],
"chemical_system": "Ag-C-H-N-S",
"density": 3.2454819019278074,
"density_atomic": 0.0683958554820332,
"volume": 409.38153054252354,
"volume_molar": 8.804832862397557,
"formula_full": "Ag4 H8 C4 S8 N4",
"formula_reduced": "AgH2CS2N",
"formula_anonymous": "ABCD2E2",
"energy": -149.27641314,
"energy_per_atom": -5.331300469285714,
"energy_above_hull": null,
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"energy_uncorrected": -143.80841314,
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"updated_at": "2021-11-28T01:37:51.668000Z",
"spacegroup": 122
},
{
"id": "mp-1179978",
"created_at": "2022-09-04T14:45:36.842801Z",
"structure_string": "Pb2 C2 S2 Br4 N4\n1.0\n6.891701 0.000000 -2.474621\n0.000000 17.278547 0.000000\n-0.333312 0.000000 3.990951\nPb C S Br N\n2 2 2 4 4\ndirect\n0.865122 0.504455 0.752217 Pb\n0.134878 0.004455 0.247783 Pb\n0.544504 0.270291 0.026124 C\n0.455496 0.770291 0.973876 C\n0.095654 0.421456 0.429333 S\n0.904346 0.921456 0.570667 S\n0.917210 0.626088 0.290629 Br\n0.082790 0.126088 0.709371 Br\n0.380087 0.485879 0.561769 Br\n0.619913 0.985879 0.438231 Br\n0.420382 0.304290 0.109368 N\n0.579618 0.804290 0.890632 N\n0.671023 0.237540 0.947881 N\n0.328977 0.737540 0.052119 N\n",
"nsites": 14,
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"elements": [
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"S",
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"N"
],
"chemical_system": "Br-C-N-Pb-S",
"density": 3.1633904681903497,
"density_atomic": 0.03036974710014618,
"volume": 460.9850702356561,
"volume_molar": 19.829407008697192,
"formula_full": "Pb2 C2 S2 Br4 N4",
"formula_reduced": "PbCS(BrN)2",
"formula_anonymous": "ABCD2E2",
"energy": -71.71704817999999,
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"updated_at": "2021-11-28T01:37:04.476000Z",
"spacegroup": 4
},
{
"id": "mp-1192729",
"created_at": "2022-09-04T14:39:29.902893Z",
"structure_string": "K4 H4 C4 N8 O8\n1.0\n-4.717771 4.717771 4.758213\n4.717771 -4.717771 4.758213\n4.717771 4.717771 -4.758213\nK H C N O\n4 4 4 8 8\ndirect\n0.875000 0.549797 0.174797 K\n0.375000 0.700203 0.825203 K\n0.299797 0.125000 0.674797 K\n0.450203 0.625000 0.325203 K\n0.875000 0.049304 0.674304 H\n0.375000 0.200696 0.325696 H\n0.799304 0.125000 0.174304 H\n0.950696 0.625000 0.825696 H\n0.875000 0.165753 0.790753 C\n0.375000 0.084247 0.209247 C\n0.915753 0.125000 0.290753 C\n0.834247 0.625000 0.709247 C\n0.030814 0.353295 0.913693 N\n0.310398 0.896705 0.177519 N\n0.439602 0.117121 0.086307 N\n0.719186 0.132879 0.822481 N\n0.882879 0.969186 0.322481 N\n0.103295 0.280814 0.413693 N\n0.646705 0.560398 0.677519 N\n0.867121 0.689602 0.586307 N\n0.182397 0.386473 0.888385 O\n0.251911 0.863527 0.295923 O\n0.498089 0.294012 0.111615 O\n0.567603 0.955988 0.704077 O\n0.705988 0.817603 0.204077 O\n0.136473 0.432397 0.388385 O\n0.613527 0.501911 0.795923 O\n0.044012 0.748089 0.611615 O\n",
"nsites": 28,
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"elements": [
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